5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C27H21F6N5O3 — CID 86719847

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(CO)c(C(F)(F)F)n2)ccc1F
InChIInChI=1S/C27H21F6N5O3/c28-17-6-14(7-18(29)10-17)8-22(36-23(40)12-38-11-16(13-39)25(37-38)27(31,32)33)24-19(2-1-5-35-24)15-3-4-21(30)20(9-15)26(34)41/h1-7,9-11,22,39H,8,12-13H2,(H2,34,41)(H,36,40)/t22-/m0/s1
InChIKeyKPAWSLWKGFIPBS-QFIPXVFZSA-N
MW577.49 g/mol
LogP4.07
Rot. Bonds9

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 86719847) has the molecular formula C27H21F6N5O3 and a molecular weight of 577.49 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID86719847
Molecular FormulaC27H21F6N5O3
Molecular Weight577.49 g/mol
Exact Mass577.15
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(CO)c(C(F)(F)F)n2)ccc1F
InChIInChI=1S/C27H21F6N5O3/c28-17-6-14(7-18(29)10-17)8-22(36-23(40)12-38-11-16(13-39)25(37-38)27(31,32)33)24-19(2-1-5-35-24)15-3-4-21(30)20(9-15)26(34)41/h1-7,9-11,22,39H,8,12-13H2,(H2,34,41)(H,36,40)/t22-/m0/s1
InChIKeyKPAWSLWKGFIPBS-QFIPXVFZSA-N
XLogP4.07
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 86719847) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(CO)c(C(F)(F)F)n2)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is KPAWSLWKGFIPBS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H21F6N5O3/c28-17-6-14(7-18(29)10-17)8-22(36-23(40)12-38-11-16(13-39)25(37-38)27(31,32)33)24-19(2-1-5-35-24)15-3-4-21(30)20(9-15)26(34)41/h1-7,9-11,22,39H,8,12-13H2,(H2,34,41)(H,36,40)/t22-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 577.49 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 86719847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).